6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H23F3N2O — CID 165378724

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCc4ccccc4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C22H23F3N2O/c1-14(2)27-13-19-18(21(27)28)9-15(10-20(19)22(23,24)25)11-26-8-7-16-5-3-4-6-17(16)12-26/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyNPOZSESEZYORGC-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.63
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378724) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378724
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCc4ccccc4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C22H23F3N2O/c1-14(2)27-13-19-18(21(27)28)9-15(10-20(19)22(23,24)25)11-26-8-7-16-5-3-4-6-17(16)12-26/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyNPOZSESEZYORGC-UHFFFAOYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379126
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
CID 117221492
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739
6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360441
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
6-[2-(4-cyano-3-oxo-1H-isoindol-2-yl)propyl]-1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile
CID 139545674
7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-1H-isoquinoline
CID 143781021

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378724) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(CN3CCc4ccccc4C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NPOZSESEZYORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-14(2)27-13-19-18(21(27)28)9-15(10-20(19)22(23,24)25)11-26-8-7-16-5-3-4-6-17(16)12-26/h3-6,9-10,14H,7-8,11-13H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 388.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).